Information card for entry 1507527

Structure parameters

• Formula: C11 H15 Br O4
• Calculated formula: C11 H15 Br O4
• SMILES: BrC1=CC([C@]([C@H]2[C@@H]1O2)(CC=C)O)(OC)OC.BrC1=CC([C@@]([C@@H]2[C@H]1O2)(CC=C)O)(OC)OC
• Title of publication: A Short and Efficient Route to Novel Scyphostatin Analogues
• Authors of publication: Runcie, Karen A.; Taylor, Richard J. K.
• Journal of publication: Organic Letters
• Year of publication: 2001
• Journal volume: 3
• Journal issue: 21
• Pages of publication: 3237
• a: 12.541 ± 0.003 Å
• b: 8.7123 ± 0.0004 Å
• c: 12.566 ± 0.003 Å
• α: 90°
• β: 118.02 ± 0.03°
• γ: 90°
• Cell volume: 1212 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No